Information card for entry 4029616

Structure parameters

• Common name: AS-409
• Formula: C11 H12 N4 O2 S
• Calculated formula: C11 H12 N4 O2 S
• SMILES: Cc1ccc(cc1)/N=N/C(=C1NCCS1)/N(=O)=O
• Title of publication: Microwave-Assisted Coupling Reaction of N-Aryl Sydnones with 2-Nitromethylenethiazolidine: Unexpected Formation of (Z)-2-(Nitro((E)-p-substitutedphenyldiazenyl)methylene)thiazolidines.
• Authors of publication: Dürüst, Yaşar; Sağırlı, Akın
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6380 - 6384
• a: 19.3293 ± 0.0013 Å
• b: 4.6077 ± 0.0003 Å
• c: 14.1682 ± 0.0009 Å
• α: 90°
• β: 110.229 ± 0.003°
• γ: 90°
• Cell volume: 1184.04 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No